ACCESSION: MSBNK-LCSB-LU128452
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1284
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1004
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1001
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Methyldopa
CH$NAME: (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃NO₄
CH$EXACT_MASS: 211.0845
CH$SMILES: C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
CH$LINK: CAS 555-29-3
CH$LINK: CHEBI 61058
CH$LINK: KEGG D08205
CH$LINK: PUBCHEM CID:38853
CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 35562

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.618 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9363
MS$FOCUSED_ION: PRECURSOR_M/Z 210.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 984701.5661621
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0002-2910000000-b21f89697176bffbfaa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0248 C3H4NO2- 1 86.0248 0.33
  108.0214 C6H4O2- 1 108.0217 -2.66
  109.0295 C6H5O2- 1 109.0295 -0.08
  121.0295 C7H5O2- 1 121.0295 0.24
  122.0373 C7H6O2- 1 122.0373 0.08
  123.0452 C7H7O2- 1 123.0452 0.16
  124.0167 C6H4O3- 1 124.0166 0.93
  137.0243 C7H5O3- 1 137.0244 -0.81
  148.0771 C9H10NO- 1 148.0768 1.83
  149.0608 C9H9O2- 1 149.0608 0.04
  154.0272 C7H6O4- 1 154.0272 0.34
  166.0871 C9H12NO2- 1 166.0874 -1.53
  193.0507 C10H9O4- 1 193.0506 0.59
  210.0773 C10H12NO4- 1 210.0772 0.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  86.0248 153607.4 454
  108.0214 1668.2 4
  109.0295 29747.3 88
  121.0295 3201.2 9
  122.0373 84044.6 248
  123.0452 60339 178
  124.0167 5874.9 17
  137.0243 10036.6 29
  148.0771 4964.1 14
  149.0608 337502.1 999
  154.0272 14265.2 42
  166.0871 2441.9 7
  193.0507 18576.4 54
  210.0773 102404.1 303
//